5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid

C21H23N3O5 — CID 170528971

IUPAC5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid
SMILESC[C@H]1CC(c2ccc3c(c2)cc(C(=O)O)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)CCO1
InChIInChI=1S/C21H23N3O5/c1-11-10-21(11,19-22-20(27)29-23-19)24-16-4-3-13(14-5-6-28-12(2)7-14)8-15(16)9-17(24)18(25)26/h3-4,8-9,11-12,14H,5-7,10H2,1-2H3,(H,25,26)(H,22,23,27)/t11-,12-,14?,21-/m0/s1
InChIKeyOPTBGIHMIPQQPP-RPGVVVGESA-N
MW397.43 g/mol
LogP3.08
Rot. Bonds4

About 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid

5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid (PubChem CID 170528971) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid
PubChem CID170528971
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid
SMILESC[C@H]1CC(c2ccc3c(c2)cc(C(=O)O)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)CCO1
InChIInChI=1S/C21H23N3O5/c1-11-10-21(11,19-22-20(27)29-23-19)24-16-4-3-13(14-5-6-28-12(2)7-14)8-15(16)9-17(24)18(25)26/h3-4,8-9,11-12,14H,5-7,10H2,1-2H3,(H,25,26)(H,22,23,27)/t11-,12-,14?,21-/m0/s1
InChIKeyOPTBGIHMIPQQPP-RPGVVVGESA-N
XLogP3.08
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid?
The IUPAC name of 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid (CID 170528971) is 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid is C[C@H]1CC(c2ccc3c(c2)cc(C(=O)O)n3[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)CCO1.
What is the InChIKey of 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid?
The InChIKey is OPTBGIHMIPQQPP-RPGVVVGESA-N. The full InChI is InChI=1S/C21H23N3O5/c1-11-10-21(11,19-22-20(27)29-23-19)24-16-4-3-13(14-5-6-28-12(2)7-14)8-15(16)9-17(24)18(25)26/h3-4,8-9,11-12,14H,5-7,10H2,1-2H3,(H,25,26)(H,22,23,27)/t11-,12-,14?,21-/m0/s1.
What are the key properties of 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid?
5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid is sourced from PubChem (CID 170528971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).